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This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers. ... Read more

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This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials.

Audience: Researchers, teachers, and students in chemistry and physics.

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"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.

The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods.

This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

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“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics.

This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes.

This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.

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Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science.


This volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess.


A wide range of computational approaches, from classical MD and Monte Carlo methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered. The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.
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There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied - not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies. ... Read more

Customer Reviews (1)

good summary of trends
Stay current in computational chemistry with this text. The chapters summarise recent techniques and show the continuing influence of advances in computer hardware and software. Basically, the molecules that you can usefully simulate keep getting bigger.

Several chapters discuss ab initio methods. Conceptually, these are always attractive, in enabling a first principles construction of molecules or reactions. There is extensive specific discussion of applying the methods towards DNA molecules. In part to predict various three dimensional structures.

The book is ideal for a graduate student in the field. ... Read more

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This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants.The contents and format reflect the fact that theory, experiment and computation are closely linked in this field.

The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance.This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties.The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description.The second half of this volume focuses upon combustion.Extensive studies model ignition and combustion, with applications to different propellants.The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate.

Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity.It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.

- Overall emphasis is on theory and computation, presented in the context of relevant experimental work
- Presents a unique state-of-the-art treatment of the subject
- Contributors are preeminent researchers in the field ... Read more

Customer Reviews (1)

Worthwhile by Association
Honestly haven't read this tome, but anything by Politzer and Murray must be worthwhile.Be sure to get this one signed, if at all possible, over a cold Pilsner Urquell. ... Read more

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Provides a comprehensive introduction to parallel computing and an up-to-date review of parallel molecular dynamics. Describes how to modify molecular dynamics software to run on parallel computers. Provides an overview of applications of parallel computing in computational chemistry. Examines the latest software technologies for parallel computing applied to chemistry. Offers both a survey and a detailed hands-on guide to using parallel computing for chemical problems. ... Read more

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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

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This book covers applications of computational techniques to biological problems.These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.

The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software.This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods.Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples.This volume comprises a balanced blend of contributions covering such topics.They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.

A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.
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The book offers new concepts and ideas that broaden reader’s perception of modern science.

Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas.

The book offers a broader view on complexity based on the expertise of the related areas of chemistry, biochemistry, biology, ecology, and physics.

Contains methodologies for assessing the complexity of systems that can be directly applied to proteomics and genomics, and network analysis in biology, medicine, and ecology.

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In recent years the fundamental concepts and appliedmethodologies of molecular similarity analysis have experienced arevolutionary development.
Motivated by the increased degree of understanding of elementarymolecular properties on the levels ranging from fundamental quantumchemistry to the complex interactions of biomolecules, and aided bythe spectacular progress in computer technology and access to computerpower, the area has opened up to many new ideas and newapproaches.
This book covers topics in quantum similarity approaches, electrondensity shape analysis methods, and it provides better theoreticalunderstanding of molecular similarity. Additionally, quantitativeshape analysis, especially activity relations (QShAR) and theprediction of the pharmacological or toxicological effects ofmolecules in the related context of quantum QSAR (QQSAR).
This volume written by the experts in the various subfields ofmolecular similarity, provides a collection of the most recent ideas,advances, and methodologies. It is the hope of the Editors that byrepresenting these topics within a single volume, the readers willfind a balanced overview of the status of the field. We also hope thatthe book will serve as a tool for selecting and assessing the bestapproach for various new types of problems of molecular similaritythat may arise and it will provide a set of easy references forfurther studies and applications. ... Read more

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The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.

The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this. ... Read more

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This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties.The contents and format reflect the fact that theory, experiment and computation are closely linked in this field.

Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds.This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism.Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool.The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular.There is also a discussion of methods for computing gas, liquid and solid phase heats of formation.Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.

Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity.It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.

- Overall emphasis is on theory and computation, presented in the context of relevant experimental work
- Presents a unique state-of-the-art treatment of the subject
- Contributors are preeminent researchers in the field ... Read more

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The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models that permit the correlation and interpretation of the data, and also provide a predictive capability. The latter being of course a key motivation for these efforts. Linear solvation energy relationships have been quite successful in this respect and accordingly receive considerable attention. Other effective approaches, including computational ones, are also being pursued, and are discussed in several chapters. This is an area that is continually evolving, and it is hoped that the present volume will convey a sense of its dynamic nature. ... Read more

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Presents current developments in multireference-based approaches and their application. The main purpose of the text is to highlight essential aspects of the frontiers of multireference theory and provide readers with the fundamental knowledge necessary for further development. ... Read more

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Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity.

* Written by specialists in the field of chemical reactivity
* An authoritative overview of the research and progress
* An essential reference material for students ... Read more